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Tm2Mn12SnGe11

Alexandria ALEX

Alex-ID: agm019727142 · 空间群: P6mm (#183)

Alexandria Database API

基础信息

化学式
Tm2Mn12SnGe11
Alex-ID
agm019727142
元素数
4
位点数
26
空间群
P6mm (#183)
晶系
hexagonal
体积
380.69
ų
晶胞参数 a
5.1894
Å
晶胞参数 b
5.1894
Å
晶胞参数 c
16.3233
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2Mn12SnGe11
Tm
2.00 · 7.7%
Mn
12.00 · 46.2%
Sn
1.00 · 3.8%
Ge
11.00 · 42.3%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-0.2935
eV/atom
校正后总能量
-181.4023
eV
原始总能量
-181.4023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
15.6843
总磁矩
10.8470
μB

其他信息

原型 ID

AB2C11D12_4_spg183

分解产物

TmMn6(Sn2Ge)2 Tm(MnGe)6

计算时间

2024-09-30 13:49:34.240982

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019727142).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm019727142
data_agm019727142
_cell_length_a     5.18937
_cell_length_b     5.18937
_cell_length_c     16.32331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.68672
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.00000 0.00000 0.99601 1.00000
  Tm2 Tm 0.00000 0.00000 0.50340 1.00000
  Mn1 Mn 0.00000 0.50000 0.12222 1.00000
  Mn2 Mn 0.00000 0.50000 0.62538 1.00000
  Mn3 Mn 0.50000 0.00000 0.12222 1.00000
  Mn4 Mn 0.50000 0.00000 0.62538 1.00000
  Mn5 Mn 0.50000 0.50000 0.12222 1.00000
  Mn6 Mn 0.50000 0.50000 0.62538 1.00000
  Mn7 Mn 0.00000 0.50000 0.37612 1.00000
  Mn8 Mn 0.00000 0.50000 0.87364 1.00000
  Mn9 Mn 0.50000 0.00000 0.37612 1.00000
  Mn10 Mn 0.50000 0.00000 0.87364 1.00000
  Mn11 Mn 0.50000 0.50000 0.37612 1.00000
  Mn12 Mn 0.50000 0.50000 0.87364 1.00000
  Sn1 Sn 0.00000 0.00000 0.17520 1.00000
  Ge1 Ge 0.33333 0.66667 0.50065 1.00000
  Ge2 Ge 0.33333 0.66667 0.99792 1.00000
  Ge3 Ge 0.66667 0.33333 0.99792 1.00000
  Ge4 Ge 0.66667 0.33333 0.50065 1.00000
  Ge5 Ge 0.33333 0.66667 0.25051 1.00000
  Ge6 Ge 0.33333 0.66667 0.74983 1.00000
  Ge7 Ge 0.66667 0.33333 0.25051 1.00000
  Ge8 Ge 0.66667 0.33333 0.74983 1.00000
  Ge9 Ge 0.00000 0.00000 0.67298 1.00000
  Ge10 Ge 0.00000 0.00000 0.33529 1.00000
  Ge11 Ge 0.00000 0.00000 0.82726 1.00000
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